Glycoside
...
GD018636

Name:
TYRIANTHIN 6

Formula:
C49H84O21

Smiles:
CCCCCC1CCCCCCCCCC(=O)O[C@H]2[C@H](OC(=O)CCC)[C@@H](O[C@@H]3[C@H](O[C@H](CO)[C@H](O)[C@H]3O)O[C@H]3[C@H](O1)O[C@@H](C)[C@@H](O)[C@H]3O)O[C@@H](C)[C@H]2O[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)CC)[C@H](O)[C@H]1O

Aglycone:
CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(CO)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)CCC

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 5
HBD: 7 FractionCSP3: 0.94
AlogP: 2.33 Num_rotatable_bonds: 13
MolWt: 1009.19 Num_heavy_atoms: 70
TPSA: 294.35 NumAromaticRings: 0

Unique Aglycone
AD00363
Formula: C5H10O2

Smiles:
CCC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD13114
Formula: C38H66O16

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(CO)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)CCC
HBA: 16 RingCount: 4
HBD: 6 FractionCSP3: 0.95
AlogP: 1.88 Num_rotatable_bonds: 8
MolWt: 778.93 Num_heavy_atoms: 54
TPSA: 229.36 NumAromaticRings: 0

Sugarmoiety
SD00076

CC1OC(O)C(O)C(O)C1O